ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate

C12H12F4N2O4 — CID 6905460

IUPACethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C12H12F4N2O4/c1-2-20-12(19)18-17-6-7-3-4-8(21-10(13)14)5-9(7)22-11(15)16/h3-6,10-11H,2H2,1H3,(H,18,19)/b17-6+
InChIKeyQXKVYRVMZVBDIR-UBKPWBPPSA-N
MW324.23 g/mol
LogP2.97
Rot. Bonds7

About ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate

ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate (PubChem CID 6905460) has the molecular formula C12H12F4N2O4 and a molecular weight of 324.23 g/mol. Its IUPAC name is ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
PubChem CID6905460
Molecular FormulaC12H12F4N2O4
Molecular Weight324.23 g/mol
Exact Mass324.07
IUPAC Nameethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C12H12F4N2O4/c1-2-20-12(19)18-17-6-7-3-4-8(21-10(13)14)5-9(7)22-11(15)16/h3-6,10-11H,2H2,1H3,(H,18,19)/b17-6+
InChIKeyQXKVYRVMZVBDIR-UBKPWBPPSA-N
XLogP2.97
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
CID 6905642
1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea
CID 7933567
ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate
CID 9076015
ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
CID 4573633
ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate
CID 5142623
ethyl N-[(E)-(2-methylphenyl)methylideneamino]carbamate
CID 6861612
ethyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamate
CID 135478857
ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
CID 9076112
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025
ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate
CID 17389114
2-[2-[(Z)-(ethoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7612645
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 42991594

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate (CID 6905460) is ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate is CCOC(=O)N/N=C/c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate?
The InChIKey is QXKVYRVMZVBDIR-UBKPWBPPSA-N. The full InChI is InChI=1S/C12H12F4N2O4/c1-2-20-12(19)18-17-6-7-3-4-8(21-10(13)14)5-9(7)22-11(15)16/h3-6,10-11H,2H2,1H3,(H,18,19)/b17-6+.
What are the key properties of ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate?
ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate has a molecular weight of 324.23 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate is sourced from PubChem (CID 6905460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).